ICODE-ADC/lammps
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modernize, improve error output

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This commit is contained in:
Axel Kohlmeyer
2024-08-18 18:49:16 -04:00
parent 3f9d244281
commit 80ff92d172
1 changed files with 12 additions and 15 deletions
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27
src/ELECTRODE/fix_electrode_conp.cpp
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@ -154,7 +154,7 @@ FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) :
} else if ((strcmp(arg[iarg], "algo") == 0)) {
if (!default_algo) error->one(FLERR, "Algorithm can be set only once");
default_algo = false;
if (iarg + 2 > narg) error->all(FLERR, "Need one argument after algo command");
if (iarg + 2 > narg) error->all(FLERR, "Need at least one argument after algo command");
char *algo_arg = arg[++iarg];
bool cg_algo = false;
if ((strcmp(algo_arg, "mat_inv") == 0)) {
@ -172,7 +172,7 @@ FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR, "Unknown algo keyword {}", algo_arg);
}
if (cg_algo) {
if (iarg + 2 > narg) error->all(FLERR, "Need one argument after algo *cg command");
if (iarg + 2 > narg) error->all(FLERR, "Need one argument after algo cg command");
cg_threshold = utils::numeric(FLERR, arg[++iarg], false, lmp);
}
} else if ((strncmp(arg[iarg], "write", 5) == 0)) {
@ -413,33 +413,30 @@ void FixElectrodeConp::init()
if (pair == nullptr) error->all(FLERR, "Fix electrode couldn't find a Coulombic pair style");
// error if more than one fix electrode/*
int count = 0;
for (int i = 0; i < modify->nfix; i++)
if (strncmp(modify->fix[i]->style, "electrode", 9) == 0) count++;
if (count > 1) error->all(FLERR, "More than one fix electrode");
if (modify->get_fix_by_style("^electrode").size() > 1)
error->all(FLERR, "More than one fix electrode");
// make sure electrode atoms are not integrated if a matrix is used for electrode-electrode interaction
int const nlocal = atom->nlocal;
int *mask = atom->mask;
Fix **fix = modify->fix;
if (matrix_algo) {
std::vector<char *> integrate_ids = std::vector<char *>();
for (int i = 0; i < modify->nfix; i++) {
if (fix[i]->time_integrate == 0) continue;
std::vector<Fix *> integrate_fixes;
for (auto fix : modify->get_fix_list()) {
if (fix->time_integrate == 0) continue;
int electrode_mover = 0;
int fix_groupbit = fix[i]->groupbit;
int fix_groupbit = fix->groupbit;
for (int j = 0; j < nlocal; j++)
if ((mask[j] & fix_groupbit) && (mask[j] & groupbit)) electrode_mover = 1;
MPI_Allreduce(MPI_IN_PLACE, &electrode_mover, 1, MPI_INT, MPI_SUM, world);
if (electrode_mover && comm->me == 0) integrate_ids.push_back(fix[i]->id);
if (electrode_mover && comm->me == 0) integrate_fixes.push_back(fix);
}
if (comm->me == 0)
for (char *fix_id : integrate_ids)
for (const auto fix : integrate_fixes)
error->warning(FLERR,
"Electrode atoms are integrated by fix {}, but fix electrode is using a "
"Electrode atoms are integrated by fix {} {}, but fix electrode is using a "
"matrix method. For mobile electrodes use the conjugate gradient algorithm "
"without matrix ('algo cg').",
fix_id);
fix->id, fix->style);
}
// check for package intel